# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0bed1122-0b99-4921-bf98-734f007ec0cd/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for CsSmS2 / R-3m (166) / materials id 9082](https://mdr.nims.go.jp/datasets/688f2d1a-60cb-4c2b-9f23-748d608bcecf) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.062697726666669, 1.190899086666665, 7.950697873333326 ] # a - [ -2.062697723333331, 1.190899086666665, 7.950697873333326 ] # b - [ -0.000000003333331, -2.381798173333334, 7.950697873333326 ] # c points: - symbol: S # 1 coordinates: [ 0.771091980000000, 0.771091970000000, 0.771091980000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.228908030000000, 0.228908030000001, 0.228908030000000 ] mass: 32.065000 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Sm # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.242401004247968, 0.139950284729133, 0.041925040876139 ] # a* - [ -0.242401004247968, 0.139950285407615, 0.041925040876139 ] # b* - [ -0.000000000000000, -0.279900570136749, 0.041925040876139 ] # c*unit_cell: lattice: - [ 4.125395450000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.062697720000000, 3.572697260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.852093620000002 ] # c points: - symbol: S # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.104425310000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.228908030000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.437758640000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.562241360000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.771091970000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.895574690000000 ] mass: 32.065000 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 7 - symbol: Sm # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 10 - symbol: Sm # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 10 - symbol: Sm # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 10supercell: lattice: - [ 12.376186350000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.188093160000000, 10.718091780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.852093620000002 ] # c points: - symbol: S # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.104425310000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.104425310000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.104425310000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.104425310000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.104425310000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.104425310000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.104425310000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.104425310000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.104425310000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.228908030000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.228908030000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.228908030000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.228908030000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.228908030000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.228908030000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.228908030000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.228908030000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.228908030000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.437758640000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.437758640000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.437758640000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.437758640000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.437758640000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.437758640000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.437758640000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.437758640000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.437758640000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.562241360000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.562241360000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.562241360000000 ] mass: 32.065000 reduced_to: 10 - 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symbol: S # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.771091970000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.771091970000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.771091970000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.771091970000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.771091970000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.771091970000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.895574690000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.895574690000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.895574690000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.895574690000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.895574690000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.895574690000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.895574690000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.895574690000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.895574690000000 ] mass: 32.065000 reduced_to: 10 - symbol: Cs # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Sm # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 150.360000 reduced_to: 82born_effective_charge:- # 1 (S) - [ -2.846340650000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.846340650000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.127122280000000 ]- # 2 (S) - [ -2.846340650000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.846340650000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.127122280000000 ]- # 3 (Cs) - [ 1.124031920000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.124031910000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.193640810000000 ]- # 4 (Sm) - [ 4.568649380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.568649380000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.060603740000000 ]dielectric_constant: - [ 5.716096140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.716096140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.712652810000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0497822500000000, -0.0003518600000000, -0.0003760500000000 ] - [ 0.0051645200000000, -0.0007012100000000, 0.0001775200000000 ] - [ 0.0051283200000000, 0.0007055900000000, -0.0001450100000000 ] - 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